butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate

C17H19N3O2 — CID 11197263

IUPACbutyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\C=C(C)Nc2c1ccc1cn[nH]c21
InChIInChI=1S/C17H19N3O2/c1-3-4-7-22-15(21)9-13-8-11(2)19-17-14(13)6-5-12-10-18-20-16(12)17/h5-6,8-10,19H,3-4,7H2,1-2H3,(H,18,20)/b13-9+
InChIKeyUNNZZQZUPATRQT-UKTHLTGXSA-N
MW297.36 g/mol
LogP3.62
Rot. Bonds4

About butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate

butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate (PubChem CID 11197263) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate.

Molecular Properties

Compound Namebutyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate
PubChem CID11197263
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namebutyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\C=C(C)Nc2c1ccc1cn[nH]c21
InChIInChI=1S/C17H19N3O2/c1-3-4-7-22-15(21)9-13-8-11(2)19-17-14(13)6-5-12-10-18-20-16(12)17/h5-6,8-10,19H,3-4,7H2,1-2H3,(H,18,20)/b13-9+
InChIKeyUNNZZQZUPATRQT-UKTHLTGXSA-N
XLogP3.62
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate
CID 102366773
butyl 3-hydroxybut-2-enoate
CID 86173564
butyl prop-2-enoate;1,2-xylene
CID 70409011
butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
CID 23257088
butyl 2-[1,3-bis(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]acetate
CID 70546540
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870
4-butoxy-5-methyl-1H-pyrazole
CID 177070453
3-[dibutoxy(methyl)silyl]propyl prop-2-enoate
CID 21432061
CID 57489595
CID 57489595
ethyl 2-(1H-indazol-7-ylamino)-2-oxoacetate
CID 110471105
pentyl 2-(5-oxo-1H-imidazol-4-ylidene)acetate
CID 136610812
butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 141301125

Frequently Asked Questions

What is the IUPAC name of butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate?
The IUPAC name of butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate (CID 11197263) is butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate.
What is the SMILES notation for butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate?
The canonical SMILES for butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate is CCCCOC(=O)/C=C1\C=C(C)Nc2c1ccc1cn[nH]c21.
What is the InChIKey of butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate?
The InChIKey is UNNZZQZUPATRQT-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-4-7-22-15(21)9-13-8-11(2)19-17-14(13)6-5-12-10-18-20-16(12)17/h5-6,8-10,19H,3-4,7H2,1-2H3,(H,18,20)/b13-9+.
What are the key properties of butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate?
butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate has a molecular weight of 297.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate is sourced from PubChem (CID 11197263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).